2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

C18H22FN3O4 — CID 166246409

IUPAC2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
SMILESCN(CCN1CCCC1=O)C(=O)C(=O)N1CCOc2cc(F)ccc2C1
InChIInChI=1S/C18H22FN3O4/c1-20(7-8-21-6-2-3-16(21)23)17(24)18(25)22-9-10-26-15-11-14(19)5-4-13(15)12-22/h4-5,11H,2-3,6-10,12H2,1H3
InChIKeySSWSELPTSIITRG-UHFFFAOYSA-N
MW363.39 g/mol
LogP0.63
Rot. Bonds3

About 2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide (PubChem CID 166246409) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
PubChem CID166246409
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
SMILESCN(CCN1CCCC1=O)C(=O)C(=O)N1CCOc2cc(F)ccc2C1
InChIInChI=1S/C18H22FN3O4/c1-20(7-8-21-6-2-3-16(21)23)17(24)18(25)22-9-10-26-15-11-14(19)5-4-13(15)12-22/h4-5,11H,2-3,6-10,12H2,1H3
InChIKeySSWSELPTSIITRG-UHFFFAOYSA-N
XLogP0.63
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide (CID 166246409) is 2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide is CN(CCN1CCCC1=O)C(=O)C(=O)N1CCOc2cc(F)ccc2C1.
What is the InChIKey of 2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide?
The InChIKey is SSWSELPTSIITRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-20(7-8-21-6-2-3-16(21)23)17(24)18(25)22-9-10-26-15-11-14(19)5-4-13(15)12-22/h4-5,11H,2-3,6-10,12H2,1H3.
What are the key properties of 2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide?
2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide has a molecular weight of 363.39 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 166246409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).